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4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid

C26H18FN3O4 — CID 156879497

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nc(C3(O)CC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C26H18FN3O4/c27-17-5-1-14(2-6-17)22-19-11-16-13-28-30-21(16)12-20(19)24(29-23(22)26(33)9-10-26)34-18-7-3-15(4-8-18)25(31)32/h1-8,11-13,33H,9-10H2,(H,28,30)(H,31,32)
InChIKeyWAXZQMBSEJCLQG-UHFFFAOYSA-N
MW455.45 g/mol
LogP5.39
Rot. Bonds5

About 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid

4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid (PubChem CID 156879497) has the molecular formula C26H18FN3O4 and a molecular weight of 455.45 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
PubChem CID156879497
Molecular FormulaC26H18FN3O4
Molecular Weight455.45 g/mol
Exact Mass455.13
IUPAC Name4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nc(C3(O)CC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C26H18FN3O4/c27-17-5-1-14(2-6-17)22-19-11-16-13-28-30-21(16)12-20(19)24(29-23(22)26(33)9-10-26)34-18-7-3-15(4-8-18)25(31)32/h1-8,11-13,33H,9-10H2,(H,28,30)(H,31,32)
InChIKeyWAXZQMBSEJCLQG-UHFFFAOYSA-N
XLogP5.39
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid?
The IUPAC name of 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid (CID 156879497) is 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2nc(C3(O)CC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid?
The InChIKey is WAXZQMBSEJCLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O4/c27-17-5-1-14(2-6-17)22-19-11-16-13-28-30-21(16)12-20(19)24(29-23(22)26(33)9-10-26)34-18-7-3-15(4-8-18)25(31)32/h1-8,11-13,33H,9-10H2,(H,28,30)(H,31,32).
What are the key properties of 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid?
4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid has a molecular weight of 455.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid is sourced from PubChem (CID 156879497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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